Compound Detail
CHEMBL4237900
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CC(C)n1nc(C#Cc2cccc3cc(-c4ccc(CN5CCN(C)CC5)cc4)ncc23)c2c(N)ncnc21
Basic Information
| ChEMBL ID | CHEMBL4237900 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUYWDRJRXVAGSK-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
4.35
ALogP
8
HBA
1
HBD
89.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| Bcr/Abl fusion protein CHEMBL2096618 | IC50 | 6.68 | 6.565 | 211.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of ABL (unknown origin) by phosphocellulose paper disk assay | 29407977 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 51.0 | nM | 7.29 | Inhibition of BRAF V600E mutant (unknown origin) after 20 mins by immunoblotting... | 29407977 |
| Bcr/Abl fusion protein | IC50 | = | 211.0 | nM | 6.68 | Inhibition of BCR-ABL (unknown origin) expressed in mouse BA/F3 cells assessed a... | 29407977 |
| Bcr/Abl fusion protein | IC50 | = | 354.0 | nM | 6.45 | Inhibition of BCR-ABL (unknown origin) expressed in mouse BA/F3 cells assessed a... | 29407977 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29407977 | 10.1016/j.ejmech.2018.01.053 | Tyrosine-protein kinase ABL1 | 2 |
| 29407977 | 10.1016/j.ejmech.2018.01.053 | Bcr/Abl fusion protein | 2 |
| 29407977 | 10.1016/j.ejmech.2018.01.053 | Serine/threonine-protein kinase B-raf | 2 |
Data from ChEMBL 36 via Core Engine